HRID2123879

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID3776

Isopropanol

C3H8O

HCID8857

Ethyl acetate

C4H8O2

HCID105144

Palladium(2+)

Pd+2

HCID16086138

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine

C14H18BN3O2

结构：CC(=O)N1CC(C)(C)c2ccc(-n3ccc(C)c(I)c3=O)cc21

HCID67000033

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N1CC(C)(C)c2ccc(-n3ccc(C)c(-c4ccc5nc(N)ncc5c4)c3=O)cc21

HCID25068779

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-248d5cc880004a098991db3401cc05d5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:29]([CH3:30])(=[O:31])[N:32]1[CH2:33][C:34]([CH3:50])([CH3:51])[c:35]2[cH:36][cH:37][c:38](-[n:41]3[c:42](=[O:49])[c:43]([I:48])[c:44]([CH3:47])[cH:45][cH:46]3)[cH:39][c:40]21.[C:63]([O-:64])(=[O:65])[CH3:66].[C:68]([O-:69])(=[O:70])[CH3:71].[CH3:56][CH2:57][O:58][C:59]([CH3:60])=[O:61].[CH3:9][C:10]1([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15][B:16]([c:17]2[cH:18][c:19]3[cH:20][n:21][c:22]([NH2:27])[n:23][c:24]3[cH:25][cH:26]2)[O:28]1.[CH:52]([OH:53])([CH3:54])[CH3:55].[K+:6].[K+:7].[K+:8].[OH2:62].[P:1]([O-:2])([O-:3])([O-:4])=[O:5].[Pd+2:67]>>[c:17]1(-[c:43]2[c:42](=[O:49])[n:41](-[c:38]3[cH:37][cH:36][c:35]4[c:40]([cH:39]3)[N:32]([C:29]([CH3:30])=[O:31])[CH2:33][C:34]4([CH3:50])[CH3:51])[cH:46][cH:45][c:44]2[CH3:47])[cH:18][c:19]2[cH:20][n:21][c:22]([NH2:27])[n:23][c:24]2[cH:25][cH:26]1